(1R,12R,14R)-14-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-ol
PubChem CID: 163018986
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 41.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,12R,14R)-14-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C17H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LPCKPBWOSNVCEL-DXCKQFNASA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.328 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.997 |
| Compound Name | (1R,12R,14R)-14-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 287.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 287.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.058554371428571 |
| Inchi | InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(20-2)9-14(17)21-16-13(19)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17+/m0/s1 |
| Smiles | CN1CC[C@]23C=C[C@@H](C[C@H]2OC4=C(C=CC(=C34)C1)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysobalanus Icaco (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients